- InChI
- InChI=1S/C7H6BrNO3/c1-12-5-2-3-6(8)7(4-5)9(10)11/h2-4H,1H3
- InChI Key
- KCOBIBRGPCFIGF-UHFFFAOYSA-N
- Formula
- C7H6BrNO3
- SMILES
- COc1ccc(Br)c([N+](=O)[O-])c1
- Molecular Weight1
- 232.03
- CAS
- 5344-78-5
- Other Names
-
- 4-Bromo-3-nitroanisol
- Benzene, 1-bromo-4-methoxy-2-nitro-
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- IE : Ionization energy (eV).
- log10WS : Log10 of Water solubility in mol/l.
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.5682 | Relay (1.0) Calculated Property | |
| ΔfG° | 46.08 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -58.31 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 24.98 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 73.96 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.79 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.74 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.366 | Crippen Calculated Property | |
| McVol | 126.520 | ml/mol | McGowan Calculated Property |
| Pc | 4299.92 | kPa | Joback Calculated Property |
| Tboil | 569.43 | K | Relay (1.0) Calculated Property |
| Tc | 803.68 | K | Relay (1.0) Calculated Property |
| Tfus | 330.57 | K | Relay (1.0) Calculated Property |
| Vc | 0.432 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [270.92; 317.66] | J/mol×K | [636.62; 896.89] | 
|
| Cp,gas | 270.92 | J/mol×K | 636.62 | Joback Calculated Property |
| Cp,gas | 280.49 | J/mol×K | 680.00 | Joback Calculated Property |
| Cp,gas | 289.32 | J/mol×K | 723.38 | Joback Calculated Property |
| Cp,gas | 297.43 | J/mol×K | 766.75 | Joback Calculated Property |
| Cp,gas | 304.84 | J/mol×K | 810.13 | Joback Calculated Property |
| Cp,gas | 311.58 | J/mol×K | 853.51 | Joback Calculated Property |
| Cp,gas | 317.66 | J/mol×K | 896.89 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 4-Bromo-3-nitroanisole.
Sources
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